GENERAL INFO
| Title: | /Orca TS2ox |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217007 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O2PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.435861 |
| Ru1 | N6 | 2.282336 |
| Ru1 | C51 | 1.827418 |
| Ru1 | H57 | 1.704421 |
| Ru1 | H53 | 1.589844 |
| P2 | C31 | 1.893753 |
| P2 | C18 | 1.888135 |
| P2 | C7 | 1.838157 |
| N3 | C63 | 1.459581 |
| N3 | C44 | 1.456378 |
| N3 | C15 | 1.436784 |
| O4 | C51 | 1.161149 |
| C5 | C10 | 1.390800 |
| C5 | C12 | 1.387732 |
| C5 | H52 | 1.091895 |
| N6 | C9 | 1.355603 |
| N6 | C14 | 1.348484 |
| C7 | C9 | 1.496540 |
| C7 | H54 | 1.104099 |
| C7 | H8 | 1.100517 |
| C9 | C10 | 1.393755 |
| C10 | H11 | 1.091272 |
| C12 | C14 | 1.395346 |
| C12 | H13 | 1.091178 |
| C14 | C15 | 1.501632 |
| C15 | H17 | 1.122026 |
| C15 | H16 | 1.102942 |
| C18 | C23 | 1.531045 |
| C18 | C19 | 1.528193 |
| C18 | C27 | 1.525834 |
| C19 | H21 | 1.100957 |
| C19 | H22 | 1.098619 |
| C19 | H20 | 1.097844 |
| C23 | H25 | 1.100989 |
| C23 | H24 | 1.099877 |
| C23 | H26 | 1.096408 |
| C27 | H29 | 1.101361 |
| C27 | H30 | 1.099837 |
| C27 | H28 | 1.097702 |
| C31 | C36 | 1.529905 |
| C31 | C32 | 1.529284 |
| C31 | C40 | 1.526986 |
| C32 | H34 | 1.100630 |
| C32 | H35 | 1.100385 |
| C32 | H33 | 1.097607 |
| C36 | H38 | 1.100918 |
| C36 | H37 | 1.099175 |
| C36 | H39 | 1.095455 |
| C40 | H42 | 1.100647 |
| C40 | H43 | 1.099808 |
| C40 | H41 | 1.098033 |
| C44 | C45 | 1.511203 |
| C44 | H49 | 1.111448 |
| C44 | H50 | 1.100846 |
| C45 | H48 | 1.099575 |
| C45 | H46 | 1.099452 |
| C45 | H47 | 1.098198 |
| O55 | C56 | 1.256543 |
| C56 | C59 | 1.491281 |
| C56 | H58 | 1.114782 |
| C59 | H60 | 1.101822 |
| C59 | H61 | 1.097022 |
| C59 | H62 | 1.096766 |
| C63 | C66 | 1.517137 |
| C63 | H65 | 1.103015 |
| C63 | H64 | 1.100936 |
| C66 | H68 | 1.101198 |
| C66 | H67 | 1.099859 |
| C66 | H69 | 1.098568 |
Solvation input
| CPCM Dielectric | -0.06448094Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1558.98010883 | Eh |
| Nuclear Repulsion | 3504.40892858 | Eh |
| Electronic Energy | -5063.38903741 | Eh |
| One Electron Energy | -9107.47523091 | Eh |
| Two Electron Energy | 4044.08619349 | Eh |
| Potential Energy | -3052.24810789 | Eh |
| Kinetic Energy | 1493.26799906 | Eh |
| Virial Ratio | 2.04400557 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.49787 | 36.92663 | -0.57124 |
| y | 15.27184 | -14.32710 | 0.94474 |
| z | 52.62840 | -51.52903 | 1.09938 |
| μ [Debye] | 3.96021 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1558.98010883 | Eh |
| CPCM Dielectric | -0.06448094 | Eh |
| Nuclear Repulsion | 3504.40892858 | Eh |
| <S^2> | 0.756 | (expected value: 0.75) |
Report data
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